1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C22H39IN4O — CID 109457983

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 109457983) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
• PubChem CID: 109457983
• Molecular Formula: C22H39IN4O
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC(C)C)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C22H38N4O.HI/c1-18(2)17-27-14-8-12-24-22(23-4)25-21-11-13-26(19(3)15-21)16-20-9-6-5-7-10-20;/h5-7,9-10,18-19,21H,8,11-17H2,1-4H3,(H2,23,24,25);1H
• InChIKey: URRLASKCLMZFLS-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 109457983) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

The InChIKey is URRLASKCLMZFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-18(2)17-27-14-8-12-24-22(23-4)25-21-11-13-26(19(3)15-21)16-20-9-6-5-7-10-20;/h5-7,9-10,18-19,21H,8,11-17H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109457983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).